benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate

C37H33N11O8 — CID 139190817

IUPACbenzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
SMILESNc1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)n1.O.O
InChIInChI=1S/C37H29N11O6.2H2O/c38-27-15-8-20-32(43-27)47-36(52)25-13-6-18-30(41-25)45-34(50)23-11-4-16-28(39-23)44-33(49)24-12-5-17-29(40-24)46-35(51)26-14-7-19-31(42-26)48-37(53)54-21-22-9-2-1-3-10-22;;/h1-20H,21H2,(H,39,44,49)(H,40,46,51)(H,41,45,50)(H,42,48,53)(H3,38,43,47,52);2*1H2
InChIKeyZUILUGNSLIXEQQ-UHFFFAOYSA-N
MW759.74 g/mol
LogP3.35
Rot. Bonds11

About benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate

benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate (PubChem CID 139190817) has the molecular formula C37H33N11O8 and a molecular weight of 759.74 g/mol. Its IUPAC name is benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate.

Molecular Properties

Compound Namebenzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
PubChem CID139190817
Molecular FormulaC37H33N11O8
Molecular Weight759.74 g/mol
Exact Mass759.25
IUPAC Namebenzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
SMILESNc1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)n1.O.O
InChIInChI=1S/C37H29N11O6.2H2O/c38-27-15-8-20-32(43-27)47-36(52)25-13-6-18-30(41-25)45-34(50)23-11-4-16-28(39-23)44-33(49)24-12-5-17-29(40-24)46-35(51)26-14-7-19-31(42-26)48-37(53)54-21-22-9-2-1-3-10-22;;/h1-20H,21H2,(H,39,44,49)(H,40,46,51)(H,41,45,50)(H,42,48,53)(H3,38,43,47,52);2*1H2
InChIKeyZUILUGNSLIXEQQ-UHFFFAOYSA-N
XLogP3.35
TPSA308.20 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.74
LogP ≤ 53.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate with MolForge

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Related Compounds

benzyl N-[6-[[3-(aminomethyl)phenyl]carbamoyl]-2-pyridinyl]carbamate
CID 177658465
Methyl 4-methoxy-6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;hydrate
CID 139037309
Methanol;methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 139042833
Methyl 6-[[6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
CID 139123612
22-H2O.cif
CID 139123616
Methyl 6-[(6-benzamidopyridine-2-carbonyl)amino]pyridine-2-carboxylate
CID 139181922
Bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)
CID 139181925
benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
CID 139181926
Methyl 6-methyl-2-(6-methylpyridin-2-ylcarbamoyl)nicotinate
CID 139191218
Methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
CID 168336452
6-acetamidopyridine-2-carboxylic acid;6-aminopyridine-2-carboxylic acid;ethyl 6-aminopyridine-2-carboxylate;N-(6-methyl-2-pyridinyl)acetamide;dihydrochloride
CID 157563801
N-(2-aminoethyl)-1-(5-propan-2-yl-2-pyridinyl)piperidine-4-carboxamide;(4S)-4-amino-5-methyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;benzyl N-[1-(5-propan-2-yl-2-pyridinyl)piperidin-3-yl]carbamate;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;1-(5-propan-2-yl-2-pyridinyl)piperidin-3-amine;1-(5-propan-2-yl-2-pyridinyl)piperidin-4-amine;3-propan-2-yl-5-pyrrolidin-3-ylpyridine
CID 158871268

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate?
The IUPAC name of benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate (CID 139190817) is benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate.
What is the SMILES notation for benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate?
The canonical SMILES for benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate is Nc1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc(NC(=O)OCc6ccccc6)n5)n4)n3)n2)n1.O.O.
What is the InChIKey of benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate?
The InChIKey is ZUILUGNSLIXEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N11O6.2H2O/c38-27-15-8-20-32(43-27)47-36(52)25-13-6-18-30(41-25)45-34(50)23-11-4-16-28(39-23)44-33(49)24-12-5-17-29(40-24)46-35(51)26-14-7-19-31(42-26)48-37(53)54-21-22-9-2-1-3-10-22;;/h1-20H,21H2,(H,39,44,49)(H,40,46,51)(H,41,45,50)(H,42,48,53)(H3,38,43,47,52);2*1H2.
What are the key properties of benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate?
benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate has a molecular weight of 759.74 g/mol, XLogP of 3.35, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate is sourced from PubChem (CID 139190817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).